README.md

metadata

license: mit
tags:
  - protein-ligand
  - binding-affinity
  - dsmbind
library_name: pytorch

DSMBind_modal

Modal-ready checkpoint repository for DSMBind.

Credit

This repository redistributes DSMBind checkpoints from the DSMBind project:

• Jin et al., DSMBind: SE(3) denoising score matching for unsupervised binding energy prediction and nanobody design, bioRxiv 2023
• Jin et al., Unsupervised protein-ligand binding energy prediction with Neural Euler's Rotation Equations, NeurIPS 2023

Included checkpoints

• model.drug.allatom (protein-ligand all-atom scoring)
• model.antibody.allatom (antibody-antigen)
• model.skempi.allatom (protein-protein)
• cross.ckpt
• dock.cdr1.ckpt, dock.cdr2.ckpt, dock.cdr3.ckpt, dock.sc.ckpt
• PDL1.ckpt, aaratio.ckpt

Score semantics

For DSMBind inference, higher predicted DSMBind score means better predicted binding.